CID 91042

23905-02-4

Structural Information

Molecular Formula

C₂₆H₂₉ClN₂OS

SMILES

COC1=CC=C(C=C1)N2CCN(CC2)CCSC(C3=CC=CC=C3)C4=CC=C(C=C4)Cl

InChI

InChI=1S/C26H29ClN2OS/c1-30-25-13-11-24(12-14-25)29-17-15-28(16-18-29)19-20-31-26(21-5-3-2-4-6-21)22-7-9-23(27)10-8-22/h2-14,26H,15-20H2,1H3

InChIKey

DFPLEKCYDRKWII-UHFFFAOYSA-N

Compound name

1-[2-[(4-chlorophenyl)-phenylmethyl]sulfanylethyl]-4-(4-methoxyphenyl)piperazine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 452.1689 Da
Monoisotopic Mass: 6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	453.176176	207.4
[M+Na]+	475.158118	211.6
[M-H]-	451.161624	215.3
[M+NH4]+	470.202723	213.8
[M+K]+	491.132058	203.1
[M+H-H2O]+	435.166160	195.4
[M+HCOO]-	497.167101	213.1
[M+CH3COO]-	511.182751	213.8
[M+Na-2H]-	473.143566	205.1
[M]+	452.16835142	208.1
[M]-	452.16944858	208.1

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.